2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C25H25ClN2O6S — CID 125076252

IUPAC2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25ClN2O6S/c1-2-32-20-11-9-19(10-12-20)28(35(30,31)22-13-7-18(26)8-14-22)16-25(29)27-15-21-17-33-23-5-3-4-6-24(23)34-21/h3-14,21H,2,15-17H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyUIYTZASYQUHJSS-NRFANRHFSA-N
MW517.00 g/mol
LogP3.89
Rot. Bonds9

About 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 125076252) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID125076252
Molecular FormulaC25H25ClN2O6S
Molecular Weight517.00 g/mol
Exact Mass516.11
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25ClN2O6S/c1-2-32-20-11-9-19(10-12-20)28(35(30,31)22-13-7-18(26)8-14-22)16-25(29)27-15-21-17-33-23-5-3-4-6-24(23)34-21/h3-14,21H,2,15-17H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyUIYTZASYQUHJSS-NRFANRHFSA-N
XLogP3.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 125071390
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100576422
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071766
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125074018
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100576038
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076823
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250297
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574633
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250326
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073573
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250313

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 125076252) is 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is CCOc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is UIYTZASYQUHJSS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-2-32-20-11-9-19(10-12-20)28(35(30,31)22-13-7-18(26)8-14-22)16-25(29)27-15-21-17-33-23-5-3-4-6-24(23)34-21/h3-14,21H,2,15-17H2,1H3,(H,27,29)/t21-/m0/s1.
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 517.00 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 125076252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).